Geometry & MOs

Info

ID:

447265

PubChem CID:

135281574

Reduced:

BrFCl2N2O3H24C29 (1)

Stoich.:

ABC2D2E3F24G29 (1)

Weight, g/mol:

571.096471

ΔHf, kcal/mol:

-79.49

Dipole, Da:

8.24

IP(EA), eV:

 -9.5(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C1=CC2=C(C(=C1)F)[C@@](N(C2=O)CC3=C(C=C(C=C3)Cl)Br)(C4=CC=C(C=C4)Cl)OCC5(CC5)C#N)O

DOS

IR

Vibrations